PLUMED-NEST

Project ID: plumID:21.036
Name: Modelling the structure and interactions of intrinsically disordered peptides with multiple-replica, metadynamics-based sampling methods and force-field combinations
Archive: https://github.com/mme-ucl/plumed-nest-data/raw/master/DHH1N_sampling.zip
Category: bio
Keywords: Bias Exchange Metadynamics, PTWTE-metaD
PLUMED version: 2.5.2
Contributor: Matteo Salvalaglio
Submitted on: 02 Sep 2021
Publication: L. Li, T. Casalini, P. Arosio, M. Salvalaglio, Modeling the Structure and Interactions of Intrinsically Disordered Peptides with Multiple Replica, Metadynamics-Based Sampling Methods and Force-Field Combinations. Journal of Chemical Theory and Computation. 18, 1915–1928 (2022)

PLUMED input files

File	Compatible with
DHH1N_sampling/BEMD/CV1/plumed.0.dat
DHH1N_sampling/BEMD/CV2/plumed.1.dat
DHH1N_sampling/BEMD/CV3/plumed.2.dat
DHH1N_sampling/BEMD/CV4/plumed.3.dat
DHH1N_sampling/BEMD/CV5/plumed.4.dat
DHH1N_sampling/BEMD/CV6/plumed.5.dat
DHH1N_sampling/BEMD/CV7/plumed.6.dat
DHH1N_sampling/BEMD/CV8/plumed.7.dat
…1N_sampling/PTMetaD-WTE/plumed_CVs_PTMetaD-WTE.dat
…H1N_sampling/PTMetaD-WTE/plumed_PE_PTMetaD-WTE.dat

Last tested: 22 Apr 2024, 20:46:55

Project description and instructions
Input files for BEMD and PTWTE-metaD simulations. Simulations were performed with GROMACS, example .mdp files provided in the archive.

Submission history
[v1] 02 Sep 2021: original submission

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